N-[5-[(5-acetamido-4-isocyano-3-methylpyrrol-2-ylidene)methyl]-3-cyano-4-methyl-1H-pyrrol-2-yl]acetamide

C17H16N6O2 — CID 140648017

IUPACN-[5-[(5-acetamido-4-isocyano-3-methylpyrrol-2-ylidene)methyl]-3-cyano-4-methyl-1H-pyrrol-2-yl]acetamide
SMILES[C-]#[N+]C1=C(C)C(=Cc2[nH]c(NC(C)=O)c(C#N)c2C)N=C1NC(C)=O
InChIInChI=1S/C17H16N6O2/c1-8-12(7-18)16(20-10(3)24)22-13(8)6-14-9(2)15(19-5)17(23-14)21-11(4)25/h6,22H,1-4H3,(H,20,24)(H,21,23,25)
InChIKeyRNPRYWOOTXCLDZ-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.24
Rot. Bonds2

About N-[5-[(5-acetamido-4-isocyano-3-methylpyrrol-2-ylidene)methyl]-3-cyano-4-methyl-1H-pyrrol-2-yl]acetamide

N-[5-[(5-acetamido-4-isocyano-3-methylpyrrol-2-ylidene)methyl]-3-cyano-4-methyl-1H-pyrrol-2-yl]acetamide (PubChem CID 140648017) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is N-[5-[(5-acetamido-4-isocyano-3-methylpyrrol-2-ylidene)methyl]-3-cyano-4-methyl-1H-pyrrol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(5-acetamido-4-isocyano-3-methylpyrrol-2-ylidene)methyl]-3-cyano-4-methyl-1H-pyrrol-2-yl]acetamide
PubChem CID140648017
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC NameN-[5-[(5-acetamido-4-isocyano-3-methylpyrrol-2-ylidene)methyl]-3-cyano-4-methyl-1H-pyrrol-2-yl]acetamide
SMILES[C-]#[N+]C1=C(C)C(=Cc2[nH]c(NC(C)=O)c(C#N)c2C)N=C1NC(C)=O
InChIInChI=1S/C17H16N6O2/c1-8-12(7-18)16(20-10(3)24)22-13(8)6-14-9(2)15(19-5)17(23-14)21-11(4)25/h6,22H,1-4H3,(H,20,24)(H,21,23,25)
InChIKeyRNPRYWOOTXCLDZ-UHFFFAOYSA-N
XLogP2.24
TPSA114.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-acetamido-4-isocyano-3-methylpyrrol-2-ylidene)methyl]-3-cyano-4-methyl-1H-pyrrol-2-yl]acetamide?
The IUPAC name of N-[5-[(5-acetamido-4-isocyano-3-methylpyrrol-2-ylidene)methyl]-3-cyano-4-methyl-1H-pyrrol-2-yl]acetamide (CID 140648017) is N-[5-[(5-acetamido-4-isocyano-3-methylpyrrol-2-ylidene)methyl]-3-cyano-4-methyl-1H-pyrrol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(5-acetamido-4-isocyano-3-methylpyrrol-2-ylidene)methyl]-3-cyano-4-methyl-1H-pyrrol-2-yl]acetamide?
The canonical SMILES for N-[5-[(5-acetamido-4-isocyano-3-methylpyrrol-2-ylidene)methyl]-3-cyano-4-methyl-1H-pyrrol-2-yl]acetamide is [C-]#[N+]C1=C(C)C(=Cc2[nH]c(NC(C)=O)c(C#N)c2C)N=C1NC(C)=O.
What is the InChIKey of N-[5-[(5-acetamido-4-isocyano-3-methylpyrrol-2-ylidene)methyl]-3-cyano-4-methyl-1H-pyrrol-2-yl]acetamide?
The InChIKey is RNPRYWOOTXCLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-8-12(7-18)16(20-10(3)24)22-13(8)6-14-9(2)15(19-5)17(23-14)21-11(4)25/h6,22H,1-4H3,(H,20,24)(H,21,23,25).
What are the key properties of N-[5-[(5-acetamido-4-isocyano-3-methylpyrrol-2-ylidene)methyl]-3-cyano-4-methyl-1H-pyrrol-2-yl]acetamide?
N-[5-[(5-acetamido-4-isocyano-3-methylpyrrol-2-ylidene)methyl]-3-cyano-4-methyl-1H-pyrrol-2-yl]acetamide has a molecular weight of 336.36 g/mol, XLogP of 2.24, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-acetamido-4-isocyano-3-methylpyrrol-2-ylidene)methyl]-3-cyano-4-methyl-1H-pyrrol-2-yl]acetamide is sourced from PubChem (CID 140648017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).